ONN
Summary
| Name: | 2-[2-[[[(4~{R},8~{S},11~{S})-11-azanyl-8-[(4-hydroxyphenyl)methyl]-6,10-bis(oxidanylidene)-1,2-dithia-5,9-diazacyclotridec-4-yl]carbonylamino]methyl]phenyl]ethanoic acid |
| Formula: | C26 H32 N4 O6 S2 |
| Formal charge: | 0 |
| Formula weight: | 560.685 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[2-[[[(4~{R},8~{S},11~{S})-11-azanyl-8-[(4-hydroxyphenyl)methyl]-6,10-bis(oxidanylidene)-1,2-dithia-5,9-diazacyclotridec-4-yl]carbonylamino]methyl]phenyl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C26H32N4O6S2/c27-21-9-10-37-38-15-22(26(36)28-14-18-4-2-1-3-17(18)12-24(33)34)30-23(32)13-19(29-25(21)35)11-16-5-7-20(31)8-6-16/h1-8,19,21-22,31H,9-15,27H2,(H,28,36)(H,29,35)(H,30,32)(H,33,34)/t19-,21-,22-/m0/s1 |
| InChIKey | InChI | 1.03 | VZYRMNZEFCZSER-BVSLBCMMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@H]1CCSSC[C@H](NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)NCc3ccccc3CC(O)=O |
| SMILES | CACTVS | 3.385 | N[CH]1CCSSC[CH](NC(=O)C[CH](Cc2ccc(O)cc2)NC1=O)C(=O)NCc3ccccc3CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)CC(=O)O)CNC(=O)[C@@H]2CSSCC[C@@H](C(=O)N[C@H](CC(=O)N2)Cc3ccc(cc3)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)CC(=O)O)CNC(=O)C2CSSCCC(C(=O)NC(CC(=O)N2)Cc3ccc(cc3)O)N |
